4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H29F3N8O3 — CID 71222848

IUPAC4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H29F3N8O3/c1-2-42-13-10-22(40)38-12-3-4-20(15-38)39-26-23(25(32)34-16-35-26)24(37-39)17-5-7-18(8-6-17)27(41)36-21-14-19(9-11-33-21)28(29,30)31/h5-9,11,14,16,20H,2-4,10,12-13,15H2,1H3,(H2,32,34,35)(H,33,36,41)/t20-/m1/s1
InChIKeyGXBPPJYIMKIFJG-HXUWFJFHSA-N
MW582.59 g/mol
LogP4.33
Rot. Bonds8

About 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222848) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71222848
Molecular FormulaC28H29F3N8O3
Molecular Weight582.59 g/mol
Exact Mass582.23
IUPAC Name4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H29F3N8O3/c1-2-42-13-10-22(40)38-12-3-4-20(15-38)39-26-23(25(32)34-16-35-26)24(37-39)17-5-7-18(8-6-17)27(41)36-21-14-19(9-11-33-21)28(29,30)31/h5-9,11,14,16,20H,2-4,10,12-13,15H2,1H3,(H2,32,34,35)(H,33,36,41)/t20-/m1/s1
InChIKeyGXBPPJYIMKIFJG-HXUWFJFHSA-N
XLogP4.33
TPSA141.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222848) is 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is GXBPPJYIMKIFJG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c1-2-42-13-10-22(40)38-12-3-4-20(15-38)39-26-23(25(32)34-16-35-26)24(37-39)17-5-7-18(8-6-17)27(41)36-21-14-19(9-11-33-21)28(29,30)31/h5-9,11,14,16,20H,2-4,10,12-13,15H2,1H3,(H2,32,34,35)(H,33,36,41)/t20-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 582.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-(3-ethoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).